(3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol

C14H21ClN2O3 — CID 133131382

IUPAC(3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
SMILESO[C@@H]1COC[C@H]1N1CCCN(Cc2ccc(Cl)o2)CC1
InChIInChI=1S/C14H21ClN2O3/c15-14-3-2-11(20-14)8-16-4-1-5-17(7-6-16)12-9-19-10-13(12)18/h2-3,12-13,18H,1,4-10H2/t12-,13-/m1/s1
InChIKeyNGYGQVBEKPUALH-CHWSQXEVSA-N
MW300.79 g/mol
LogP1.20
Rot. Bonds3

About (3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol

(3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol (PubChem CID 133131382) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is (3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
PubChem CID133131382
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name(3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
SMILESO[C@@H]1COC[C@H]1N1CCCN(Cc2ccc(Cl)o2)CC1
InChIInChI=1S/C14H21ClN2O3/c15-14-3-2-11(20-14)8-16-4-1-5-17(7-6-16)12-9-19-10-13(12)18/h2-3,12-13,18H,1,4-10H2/t12-,13-/m1/s1
InChIKeyNGYGQVBEKPUALH-CHWSQXEVSA-N
XLogP1.20
TPSA49.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[1-[(5-chlorofuran-2-yl)methyl]azetidin-3-yl]piperidine
CID 77084530
(3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 74251336
1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone
CID 133119698
[(2R)-4-[(5-chlorofuran-2-yl)methyl]-1-methylpiperazin-2-yl]methanol
CID 99933061
(3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 91832209
2-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-N-(4-methoxyphenyl)acetamide
CID 91841731
1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol
CID 131905273
(3S)-4-(2,4,5,6-tetrahydro-1H-3-benzazocin-3-yl)oxolan-3-ol
CID 128582973
(3R,4S)-4-morpholin-4-yloxolan-3-ol
CID 11378780
(3R,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]oxolan-3-ol
CID 23587608
[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 134710976
(3R,4S)-4-[4-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol;dihydrochloride
CID 154890188

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
The IUPAC name of (3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol (CID 133131382) is (3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol.
What is the SMILES notation for (3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
The canonical SMILES for (3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol is O[C@@H]1COC[C@H]1N1CCCN(Cc2ccc(Cl)o2)CC1.
What is the InChIKey of (3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
The InChIKey is NGYGQVBEKPUALH-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c15-14-3-2-11(20-14)8-16-4-1-5-17(7-6-16)12-9-19-10-13(12)18/h2-3,12-13,18H,1,4-10H2/t12-,13-/m1/s1.
What are the key properties of (3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol?
(3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol has a molecular weight of 300.79 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol is sourced from PubChem (CID 133131382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).